NKG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	doub	1.36Å	1.40Å	Aromatic
C8	C7	sing	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.41Å	1.39Å	Aromatic
C7	C6	doub	1.36Å	1.40Å	Aromatic
C10	C11	doub	1.41Å	1.41Å	Aromatic
C10	C5	sing	1.42Å	1.48Å	Aromatic
C11	C12	sing	1.36Å	1.40Å	Aromatic
C6	C5	sing	1.40Å	1.39Å	Aromatic
C5	C4	doub	1.42Å	1.47Å	Aromatic
C12	C13	doub	1.39Å	1.40Å	Aromatic
C4	C13	sing	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.48Å	1.46Å
C3	C2	doub	1.40Å	1.39Å	Aromatic
C3	N	sing	1.32Å	1.35Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
N	C14	doub	1.33Å	1.35Å	Aromatic
C1	C	doub	1.39Å	1.38Å	Aromatic
C14	C	sing	1.40Å	1.47Å	Aromatic
C14	C15	sing	1.48Å	1.48Å
C	O	sing	1.36Å	1.35Å
O3	C15	doub	1.22Å	1.19Å
C15	N1	sing	1.35Å	1.32Å
N1	C16	sing	1.47Å	1.43Å
C16	C17	sing	1.51Å	1.51Å
O1	C17	doub	1.21Å	1.33Å
C17	O2	sing	1.34Å	1.21Å
N1	H1	sing	0.97Å	1.00Å
C16	H2	sing	1.09Å	1.10Å
C16	H3	sing	1.09Å	1.10Å
O2	H4	sing	0.97Å	0.95Å
O	H5	sing	0.97Å	0.95Å
C2	H6	sing	1.08Å	1.08Å
C1	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
C8	H12	sing	1.08Å	1.08Å
C7	H13	sing	1.08Å	1.08Å
C6	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C7	121.4°	121.0°
C8	C9	C10	120.4°	119.6°
C8	C9	H11	119.8°	120.2°
C9	C8	H12	119.3°	119.5°
C8	C7	C6	120.3°	120.9°
C7	C8	H12	119.3°	119.5°
C8	C7	H13	119.9°	119.5°
C9	C10	C11	122.6°	121.2°
C9	C10	C5	117.8°	119.3°
C10	C9	H11	119.8°	120.2°
C7	C6	C5	119.9°	119.6°
C6	C7	H13	119.9°	119.5°
C7	C6	H14	120.1°	120.2°
C11	C10	C5	119.7°	119.5°
C10	C11	C12	121.0°	120.1°
C10	C11	H10	119.5°	119.9°
C10	C5	C6	120.2°	119.5°
C10	C5	C4	116.7°	119.3°
C11	C12	C13	121.2°	121.2°
C11	C12	H9	119.4°	119.5°
C12	C11	H10	119.5°	120.0°
C6	C5	C4	123.1°	121.2°
C5	C6	H14	120.0°	120.2°
C5	C4	C13	120.9°	119.3°
C5	C4	C3	118.2°	120.4°
C12	C13	C4	120.4°	120.7°
C12	C13	H8	119.8°	119.7°
C13	C12	H9	119.3°	119.4°
C13	C4	C3	120.9°	120.4°
C4	C13	H8	119.8°	119.6°
C4	C3	C2	116.6°	119.6°
C4	C3	N	121.2°	119.6°
C2	C3	N	122.2°	120.8°
C3	C2	C1	120.4°	119.4°
C3	C2	H6	119.8°	120.3°
C3	N	C14	120.0°	121.6°
C2	C1	C	118.7°	118.5°
C1	C2	H6	119.8°	120.3°
C2	C1	H7	120.7°	120.7°
N	C14	C	119.9°	120.6°
N	C14	C15	118.7°	119.7°
C1	C	C14	118.8°	119.2°
C1	C	O	118.0°	120.4°
C	C1	H7	120.6°	120.8°
C	C14	C15	121.4°	119.7°
C14	C	O	123.2°	120.4°
C14	C15	O3	116.3°	120.0°
C14	C15	N1	123.8°	120.0°
C	O	H5	109.5°	114.0°
O3	C15	N1	119.9°	120.0°
C15	N1	C16	121.2°	120.0°
C15	N1	H1	119.4°	120.0°
N1	C16	C17	110.7°	109.5°
C16	N1	H1	119.4°	120.0°
N1	C16	H2	109.2°	109.4°
N1	C16	H3	109.1°	109.4°
C16	C17	O1	122.8°	120.0°
C16	C17	O2	120.0°	119.9°
C17	C16	H2	109.2°	109.5°
C17	C16	H3	109.2°	109.5°
O1	C17	O2	117.2°	120.1°
C17	O2	H4	109.5°	116.9°
H2	C16	H3	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C7	H12	180.0°	180.0°
C8	C9	C10	H11	180.0°	179.9°
C9	C8	C7	C6	0.1°	0.3°
C8	C9	C10	C11	178.1°	180.0°
C8	C9	C10	C5	1.5°	0.2°
C9	C8	C7	H13	179.9°	180.0°
C7	C8	C9	C10	1.2°	0.0°
C8	C7	C6	H13	180.0°	179.7°
C8	C7	C6	C5	0.5°	0.4°
C7	C8	C9	H11	178.8°	180.0°
C8	C7	C6	H14	179.5°	180.0°
C9	C10	C11	C5	179.5°	179.8°
C9	C10	C11	C12	179.2°	179.9°
C9	C10	C5	C6	0.8°	0.2°
C9	C10	C5	C4	179.4°	179.7°
C9	C10	C11	H10	0.8°	0.1°
C10	C9	C8	H12	178.8°	180.0°
C7	C6	C5	C10	0.2°	0.1°
C7	C6	C5	H14	180.0°	179.6°
C7	C6	C5	C4	179.7°	179.4°
C6	C7	C8	H12	179.8°	179.7°
C10	C11	C12	H10	180.0°	180.0°
C11	C10	C5	C6	178.7°	180.0°
C11	C10	C5	C4	1.1°	0.5°
C10	C11	C12	C13	0.9°	0.0°
C10	C11	C12	H9	179.1°	180.0°
C11	C10	C9	H11	1.9°	0.1°
C5	C10	C11	C12	1.3°	0.3°
C10	C5	C6	C4	179.8°	179.4°
C10	C5	C4	C13	0.6°	0.5°
C10	C5	C4	C3	179.0°	179.7°
C5	C10	C11	H10	178.7°	179.7°
C5	C10	C9	H11	178.5°	179.7°
C10	C5	C6	H14	179.8°	179.7°
C11	C12	C13	H9	180.0°	180.0°
C11	C12	C13	C4	0.3°	0.0°
C11	C12	C13	H8	179.7°	180.0°
C6	C5	C4	C13	179.2°	180.0°
C6	C5	C4	C3	0.9°	0.3°
C5	C6	C7	H13	179.5°	180.0°
C5	C4	C13	C12	0.2°	0.3°
C5	C4	C13	C3	178.3°	179.7°
C5	C4	C3	C2	102.9°	131.9°
C5	C4	C3	N	75.9°	48.4°
C5	C4	C13	H8	179.8°	179.7°
C4	C5	C6	H14	0.3°	0.3°
C12	C13	C4	H8	180.0°	180.0°
C12	C13	C4	C3	178.5°	180.0°
C13	C12	C11	H10	179.1°	180.0°
C13	C4	C3	C2	75.5°	48.4°
C13	C4	C3	N	105.8°	131.3°
C4	C13	C12	H9	179.7°	180.0°
C4	C3	C2	N	178.7°	179.7°
C4	C3	C2	C1	179.8°	180.0°
C4	C3	N	C14	179.4°	179.8°
C4	C3	C2	H6	0.3°	0.2°
C3	C4	C13	H8	1.5°	0.0°
C3	C2	C1	H6	180.0°	179.7°
C2	C3	N	C14	0.8°	0.0°
C3	C2	C1	C	1.4°	0.5°
C3	C2	C1	H7	178.6°	180.0°
N	C3	C2	C1	1.5°	0.3°
C3	N	C14	C	0.1°	0.1°
C3	N	C14	C15	179.5°	179.7°
N	C3	C2	H6	178.5°	180.0°
C2	C1	C	H7	180.0°	179.5°
C2	C1	C	C14	0.6°	0.5°
C2	C1	C	O	179.4°	179.5°
N	C14	C	C1	0.2°	0.3°
N	C14	C	C15	179.5°	179.7°
N	C14	C	O	179.8°	179.7°
N	C14	C15	O3	10.7°	179.7°
N	C14	C15	N1	170.5°	0.6°
C1	C	C14	O	180.0°	180.0°
C1	C	C14	C15	179.4°	180.0°
C1	C	O	H5	180.0°	89.9°
C	C1	C2	H6	178.6°	179.7°
C	C14	C15	O3	168.9°	0.0°
C	C14	C15	N1	9.9°	179.8°
C14	C	O	H5	0.0°	90.1°
C14	C	C1	H7	179.5°	180.0°
C15	C14	C	O	0.6°	0.0°
C14	C15	O3	N1	178.9°	179.7°
C14	C15	N1	C16	173.6°	179.7°
C14	C15	N1	H1	6.4°	0.3°
O	C	C1	H7	0.5°	0.0°
O3	C15	N1	C16	5.1°	0.0°
O3	C15	N1	H1	174.8°	180.0°
C15	N1	C16	H1	180.0°	180.0°
C15	N1	C16	C17	164.5°	180.0°
C15	N1	C16	H2	44.3°	60.0°
C15	N1	C16	H3	75.3°	60.0°
N1	C16	C17	H2	120.2°	120.0°
N1	C16	C17	H3	120.2°	120.0°
N1	C16	C17	O1	28.3°	0.1°
N1	C16	C17	O2	151.4°	180.0°
N1	C16	H2	H3	119.4°	119.9°
C16	C17	O1	O2	179.8°	179.9°
C17	C16	N1	H1	15.5°	0.1°
C17	C16	H2	H3	119.5°	120.1°
C16	C17	O2	H4	179.8°	179.9°
O1	C17	C16	H2	91.9°	119.9°
O1	C17	C16	H3	148.5°	120.0°
O1	C17	O2	H4	0.0°	0.0°
O2	C17	C16	H2	88.4°	60.0°
O2	C17	C16	H3	31.2°	60.1°
H1	N1	C16	H2	135.7°	120.0°
H1	N1	C16	H3	104.7°	120.0°
H6	C2	C1	H7	1.4°	0.2°
H8	C13	C12	H9	0.3°	0.0°
H9	C12	C11	H10	0.9°	0.0°
H11	C9	C8	H12	1.2°	0.1°
H12	C8	C7	H13	0.2°	0.0°
H13	C7	C6	H14	0.5°	0.3°

Release date:	2015-06-03
Definition date:	2014-06-10
Last modified:	2015-05-29
Release status:	REL
Processing site:	PDBJ
Derived from:	4QHO